iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine

C17H15IrN2O4S- — CID 58675927

IUPACiridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine
SMILESCOc1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H7NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-5-2-3-7-6(4-5)12(8,9)10;/h1-6,8-9H;2-4H,1H3,(H,8,9,10);/q-1;;
InChIKeyLUGMYCPSXIBHPZ-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.88
Rot. Bonds3

About iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine

iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine (PubChem CID 58675927) has the molecular formula C17H15IrN2O4S- and a molecular weight of 535.60 g/mol. Its IUPAC name is iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine
PubChem CID58675927
Molecular FormulaC17H15IrN2O4S-
Molecular Weight535.60 g/mol
Exact Mass536.04
IUPAC Nameiridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine
SMILESCOc1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H7NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-5-2-3-7-6(4-5)12(8,9)10;/h1-6,8-9H;2-4H,1H3,(H,8,9,10);/q-1;;
InChIKeyLUGMYCPSXIBHPZ-UHFFFAOYSA-N
XLogP2.88
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine?
The IUPAC name of iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine (CID 58675927) is iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine.
What is the SMILES notation for iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine?
The canonical SMILES for iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine is COc1ccnc(S(=O)(=O)O)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine?
The InChIKey is LUGMYCPSXIBHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C6H7NO4S.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-5-2-3-7-6(4-5)12(8,9)10;/h1-6,8-9H;2-4H,1H3,(H,8,9,10);/q-1;;.
What are the key properties of iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine?
iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine has a molecular weight of 535.60 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methoxypyridine-2-sulfonic acid;2-phenylpyridine is sourced from PubChem (CID 58675927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).